Insilico Analysis of pathogenic genes as a major rescue of Candida albicans

Abstract

C. albicans a polymorphic, opportunistic pathogen of humans resides commensally in healthy humans. It exists in the form of yeast, hyphal, pseudohyphal or chlymydospores. Significance of polymorphic nature is associated with its survival strategy gained through evolution that made C. albicans a most versatile organism able to survive under extreme microenvironments. In present study an attempt was made to investigate analysis of regulation of yeast to hyphal form transition responsive genes by Insilico methods. Analysis of regulation responsive genes (EFG1, NRG1) was performed. Their identification of true orthologs, characterization of physical and chemical properties, phylogenetics, active site prediction and pharmacomphore designing aiming for docking. These investigations in Understanding its significance in regulation of morphogenesis and virulence in C. albicans for potential target and pharmacophore design. Molecular docking was used to analyze and understand the interaction between the molecules with their respective targets and top compounds were picked on the basis of binding energy computed via virtual screening tool VINA. All the 1586 ligands screened (pharmacophore screened) for EFG1 were docked in the active site. ZINC31165359 was shown to have best interaction with EFG1 with lowest binding energy of -11.3kcal/mol. Whereas, total of 800 screened ligands (structural similarity) were docked with NRG1 in the active site and ZINC20134767 & ZINC20134767 showed best results for NRG1 with binding energy of -7.4kcal/mol .In conclusion various computation tools used in present research study are very useful in finding new hits for targeting different diseases which can help in the development of potential drugs for the same.